(7S)-1'-[8-[(2,3-dichloro-4-pyridinyl)sulfanyl]-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl]spiro[5,7-dihydrocyclopenta[b]pyridine-6,4'-piperidine]-7-amine

C22H20Cl2N8S — CID 152562693

IUPAC(7S)-1'-[8-[(2,3-dichloro-4-pyridinyl)sulfanyl]-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl]spiro[5,7-dihydrocyclopenta[b]pyridine-6,4'-piperidine]-7-amine
SMILESN[C@@H]1c2ncccc2CC12CCN(c1ncc(Sc3ccnc(Cl)c3Cl)c3nncn13)CC2
InChIInChI=1S/C22H20Cl2N8S/c23-16-14(3-7-27-19(16)24)33-15-11-28-21(32-12-29-30-20(15)32)31-8-4-22(5-9-31)10-13-2-1-6-26-17(13)18(22)25/h1-3,6-7,11-12,18H,4-5,8-10,25H2/t18-/m1/s1
InChIKeyYPVFQUWJXRSTRH-GOSISDBHSA-N
MW499.43 g/mol
LogP4.22
Rot. Bonds3

About (7S)-1'-[8-[(2,3-dichloro-4-pyridinyl)sulfanyl]-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl]spiro[5,7-dihydrocyclopenta[b]pyridine-6,4'-piperidine]-7-amine

(7S)-1'-[8-[(2,3-dichloro-4-pyridinyl)sulfanyl]-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl]spiro[5,7-dihydrocyclopenta[b]pyridine-6,4'-piperidine]-7-amine (PubChem CID 152562693) has the molecular formula C22H20Cl2N8S and a molecular weight of 499.43 g/mol. Its IUPAC name is (7S)-1'-[8-[(2,3-dichloro-4-pyridinyl)sulfanyl]-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl]spiro[5,7-dihydrocyclopenta[b]pyridine-6,4'-piperidine]-7-amine.

Molecular Properties

Compound Name(7S)-1'-[8-[(2,3-dichloro-4-pyridinyl)sulfanyl]-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl]spiro[5,7-dihydrocyclopenta[b]pyridine-6,4'-piperidine]-7-amine
PubChem CID152562693
Molecular FormulaC22H20Cl2N8S
Molecular Weight499.43 g/mol
Exact Mass498.09
IUPAC Name(7S)-1'-[8-[(2,3-dichloro-4-pyridinyl)sulfanyl]-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl]spiro[5,7-dihydrocyclopenta[b]pyridine-6,4'-piperidine]-7-amine
SMILESN[C@@H]1c2ncccc2CC12CCN(c1ncc(Sc3ccnc(Cl)c3Cl)c3nncn13)CC2
InChIInChI=1S/C22H20Cl2N8S/c23-16-14(3-7-27-19(16)24)33-15-11-28-21(32-12-29-30-20(15)32)31-8-4-22(5-9-31)10-13-2-1-6-26-17(13)18(22)25/h1-3,6-7,11-12,18H,4-5,8-10,25H2/t18-/m1/s1
InChIKeyYPVFQUWJXRSTRH-GOSISDBHSA-N
XLogP4.22
TPSA98.12 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.43
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze (7S)-1'-[8-[(2,3-dichloro-4-pyridinyl)sulfanyl]-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl]spiro[5,7-dihydrocyclopenta[b]pyridine-6,4'-piperidine]-7-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (7S)-1'-[8-[(2,3-dichloro-4-pyridinyl)sulfanyl]-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl]spiro[5,7-dihydrocyclopenta[b]pyridine-6,4'-piperidine]-7-amine?
The IUPAC name of (7S)-1'-[8-[(2,3-dichloro-4-pyridinyl)sulfanyl]-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl]spiro[5,7-dihydrocyclopenta[b]pyridine-6,4'-piperidine]-7-amine (CID 152562693) is (7S)-1'-[8-[(2,3-dichloro-4-pyridinyl)sulfanyl]-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl]spiro[5,7-dihydrocyclopenta[b]pyridine-6,4'-piperidine]-7-amine.
What is the SMILES notation for (7S)-1'-[8-[(2,3-dichloro-4-pyridinyl)sulfanyl]-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl]spiro[5,7-dihydrocyclopenta[b]pyridine-6,4'-piperidine]-7-amine?
The canonical SMILES for (7S)-1'-[8-[(2,3-dichloro-4-pyridinyl)sulfanyl]-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl]spiro[5,7-dihydrocyclopenta[b]pyridine-6,4'-piperidine]-7-amine is N[C@@H]1c2ncccc2CC12CCN(c1ncc(Sc3ccnc(Cl)c3Cl)c3nncn13)CC2.
What is the InChIKey of (7S)-1'-[8-[(2,3-dichloro-4-pyridinyl)sulfanyl]-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl]spiro[5,7-dihydrocyclopenta[b]pyridine-6,4'-piperidine]-7-amine?
The InChIKey is YPVFQUWJXRSTRH-GOSISDBHSA-N. The full InChI is InChI=1S/C22H20Cl2N8S/c23-16-14(3-7-27-19(16)24)33-15-11-28-21(32-12-29-30-20(15)32)31-8-4-22(5-9-31)10-13-2-1-6-26-17(13)18(22)25/h1-3,6-7,11-12,18H,4-5,8-10,25H2/t18-/m1/s1.
What are the key properties of (7S)-1'-[8-[(2,3-dichloro-4-pyridinyl)sulfanyl]-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl]spiro[5,7-dihydrocyclopenta[b]pyridine-6,4'-piperidine]-7-amine?
(7S)-1'-[8-[(2,3-dichloro-4-pyridinyl)sulfanyl]-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl]spiro[5,7-dihydrocyclopenta[b]pyridine-6,4'-piperidine]-7-amine has a molecular weight of 499.43 g/mol, XLogP of 4.22, 3 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (7S)-1'-[8-[(2,3-dichloro-4-pyridinyl)sulfanyl]-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl]spiro[5,7-dihydrocyclopenta[b]pyridine-6,4'-piperidine]-7-amine is sourced from PubChem (CID 152562693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).